GENERAL INFO

Title: 000069293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -596.433145246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.6346 -0.0002 0.6346

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6032 -78.3510 -94.6576 0.0008 -2.2549 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -596.433143578 Eh
Zero-point correction 0.248329 Eh
Thermal correction to Energy 0.260824 Eh
Thermal correction to Enthalpy 0.261768 Eh
Thermal correction to Gibbs Free Energy 0.208720 Eh
Sum of electronic and zero-point Energies -596.184815 Eh
Sum of electronic and thermal Energies -596.172319 Eh
Sum of electronic and thermal Enthalpies -596.171375 Eh
Sum of electronic and thermal Free Energies -596.224424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.6346 0.0001 0.6346

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5883 -78.3063 -94.6726 -0.0003 2.2010 0.0007

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